GENERAL INFO

Title: 000262306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13BrO3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1329.39886526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2803 1.3376 -3.1186 4.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6638 -138.7744 -160.8816 3.5696 -11.8038 7.8777

JOB |

Energies

Energy Value Units
SCF Done: -1329.39878549 Eh
Zero-point correction 0.256685 Eh
Thermal correction to Energy 0.276986 Eh
Thermal correction to Enthalpy 0.277931 Eh
Thermal correction to Gibbs Free Energy 0.203474 Eh
Sum of electronic and zero-point Energies -1329.142100 Eh
Sum of electronic and thermal Energies -1329.121799 Eh
Sum of electronic and thermal Enthalpies -1329.120855 Eh
Sum of electronic and thermal Free Energies -1329.195312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2505 0.5244 -3.3820 4.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3687 -136.4382 -162.1870 1.0843 -16.5279 2.2508

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